Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065681

Structure

InChI Key UMWZLYTVXQBTTE-UHFFFAOYSA-N
Smiles CCCCCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C19H18O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12H,2-4,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18O2
Molecular Weight 278.13
AlogP 4.19
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 13936-21-5
NORMAN SUSDAT
PubChem 26343
ChemSpider 24545.0